(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol

C10H12N2O2 — CID 59827328

IUPAC(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol
SMILES[C-]#[N+]c1cccc(OC[C@@H](O)CN)c1
InChIInChI=1S/C10H12N2O2/c1-12-8-3-2-4-10(5-8)14-7-9(13)6-11/h2-5,9,13H,6-7,11H2/t9-/m0/s1
InChIKeyTUPWUJXWWPZDND-VIFPVBQESA-N
MW192.22 g/mol
LogP0.94
Rot. Bonds4

About (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol

(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol (PubChem CID 59827328) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol
PubChem CID59827328
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol
SMILES[C-]#[N+]c1cccc(OC[C@@H](O)CN)c1
InChIInChI=1S/C10H12N2O2/c1-12-8-3-2-4-10(5-8)14-7-9(13)6-11/h2-5,9,13H,6-7,11H2/t9-/m0/s1
InChIKeyTUPWUJXWWPZDND-VIFPVBQESA-N
XLogP0.94
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-fluorophenoxy)propan-2-ol
CID 16784461
1-amino-3-(3-phenoxyphenoxy)propan-2-ol
CID 18593122
(2S)-1-amino-3-[3-(difluoromethyl)phenoxy]propan-2-ol
CID 142633969
(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol
CID 59827321
1-amino-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 119057189
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-amino-3-[3-(2-ethylbutoxy)phenyl]propan-2-ol
CID 67316817
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 9159080
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol (CID 59827328) is (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol is [C-]#[N+]c1cccc(OC[C@@H](O)CN)c1.
What is the InChIKey of (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol?
The InChIKey is TUPWUJXWWPZDND-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N2O2/c1-12-8-3-2-4-10(5-8)14-7-9(13)6-11/h2-5,9,13H,6-7,11H2/t9-/m0/s1.
What are the key properties of (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol?
(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol has a molecular weight of 192.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol is sourced from PubChem (CID 59827328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).